CID 174092106

C27H48BN2O12PS — CID 174092106

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)[C@H](OP(O)(=S)OC)C1C/C=C/CCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C27H48BN2O12PS/c1-17(32)30-22-24(35)23(34)19(15-31)41-27(22)39-14-10-8-12-21(33)29-13-9-6-4-5-7-11-18-25(42-43(36,44)38-3)20(16-37-2)40-26(18)28/h5,7,18-20,22-27,31,34-35H,4,6,8-16H2,1-3H3,(H,29,33)(H,30,32)(H,36,44)/b7-5+/t18?,19-,20-,22-,23+,24-,25-,26-,27-,43?/m1/s1
InChIKeyKPQOOPUVFZFFQF-RKEWJWLSSA-N
MW666.54 g/mol
LogP-0.25
Rot. Bonds20

About CID 174092106

CID 174092106 (PubChem CID 174092106) has the molecular formula C27H48BN2O12PS and a molecular weight of 666.54 g/mol.

Molecular Properties

Compound NameCID 174092106
PubChem CID174092106
Molecular FormulaC27H48BN2O12PS
Molecular Weight666.54 g/mol
Exact Mass666.28
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)[C@H](OP(O)(=S)OC)C1C/C=C/CCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C27H48BN2O12PS/c1-17(32)30-22-24(35)23(34)19(15-31)41-27(22)39-14-10-8-12-21(33)29-13-9-6-4-5-7-11-18-25(42-43(36,44)38-3)20(16-37-2)40-26(18)28/h5,7,18-20,22-27,31,34-35H,4,6,8-16H2,1-3H3,(H,29,33)(H,30,32)(H,36,44)/b7-5+/t18?,19-,20-,22-,23+,24-,25-,26-,27-,43?/m1/s1
InChIKeyKPQOOPUVFZFFQF-RKEWJWLSSA-N
XLogP-0.25
TPSA194.50 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.54
LogP ≤ 5-0.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 174092106 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174092117
CID 174092117
N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174092152
CID 174092195
CID 174092195
CID 174092112
CID 174092112
5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(propanoylamino)propyl]pentanamide
CID 155804468
CID 174092185
CID 174092185
2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-methoxyethyl)amino]ethyl hydrogen phosphate;2-methylpropane
CID 165024536
N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide
CID 91464782
[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-[[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate
CID 169046283
CID 174092181
CID 174092181
2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 165380217
tert-butyl N-[5-[2-[3-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-5-oxopentyl]carbamate
CID 118686109

Frequently Asked Questions

What is the IUPAC name of CID 174092106?
The IUPAC name of CID 174092106 (CID 174092106) is not available.
What is the SMILES notation for CID 174092106?
The canonical SMILES for CID 174092106 is [B][C@@H]1O[C@H](COC)[C@H](OP(O)(=S)OC)C1C/C=C/CCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of CID 174092106?
The InChIKey is KPQOOPUVFZFFQF-RKEWJWLSSA-N. The full InChI is InChI=1S/C27H48BN2O12PS/c1-17(32)30-22-24(35)23(34)19(15-31)41-27(22)39-14-10-8-12-21(33)29-13-9-6-4-5-7-11-18-25(42-43(36,44)38-3)20(16-37-2)40-26(18)28/h5,7,18-20,22-27,31,34-35H,4,6,8-16H2,1-3H3,(H,29,33)(H,30,32)(H,36,44)/b7-5+/t18?,19-,20-,22-,23+,24-,25-,26-,27-,43?/m1/s1.
What are the key properties of CID 174092106?
CID 174092106 has a molecular weight of 666.54 g/mol, XLogP of -0.25, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174092106 is sourced from PubChem (CID 174092106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).